2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid

C11H11NO3S — CID 167457740

IUPAC2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(/C=C/S)c1
InChIInChI=1S/C11H11NO3S/c13-10(14)7-12-11(15)9-3-1-2-8(6-9)4-5-16/h1-6,16H,7H2,(H,12,15)(H,13,14)/b5-4+
InChIKeyVZZCHGCKEZUSBW-SNAWJCMRSA-N
MW237.28 g/mol
LogP1.40
Rot. Bonds4

About 2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid

2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid (PubChem CID 167457740) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid
PubChem CID167457740
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(/C=C/S)c1
InChIInChI=1S/C11H11NO3S/c13-10(14)7-12-11(15)9-3-1-2-8(6-9)4-5-16/h1-6,16H,7H2,(H,12,15)(H,13,14)/b5-4+
InChIKeyVZZCHGCKEZUSBW-SNAWJCMRSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid
CID 138465537
2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
CID 118144306
N,N-dimethylformamide;2-[[3-[(Z)-hex-1-enyl]benzoyl]amino]acetic acid
CID 144855446
2-benzamidoacetic acid;hydrofluoride
CID 174760685
2-[(3-methoxycarbonylbenzoyl)amino]acetic acid
CID 108786639
3-[(E)-2-phenylethenyl]-N-propylbenzamide
CID 67215100
2-[(3-propan-2-ylbenzoyl)amino]acetic acid
CID 90058974
2-[[3-(tribromomethoxycarbonyl)benzoyl]amino]acetic acid
CID 58971754
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid (CID 167457740) is 2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cccc(/C=C/S)c1.
What is the InChIKey of 2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid?
The InChIKey is VZZCHGCKEZUSBW-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H11NO3S/c13-10(14)7-12-11(15)9-3-1-2-8(6-9)4-5-16/h1-6,16H,7H2,(H,12,15)(H,13,14)/b5-4+.
What are the key properties of 2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid?
2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid has a molecular weight of 237.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-sulfanylethenyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 167457740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).